ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
152
153
154
155
156
157
158
...
1285
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jul-2018	/Ru-iPr-Cl-Second_Reaction-BSSE I2	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	sdd; 6-311++g**	-2679.99006765; Eh
	24-Jan-2019	/Migratory_Insertion 3	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1781.1179749; Eh
	16-Jul-2018	/Ru-PMe-OAc-Cl 2m	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	sdd; 6-31+g*	-1899.63100088; Eh
	16-Jul-2018	/Ru-PMe-OAc-Cl 1m	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	sdd; 6-31+g*	-1591.26859947; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_6311dp NButylamine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-213.888435485; Eh
	9-Nov-2018	/vacuum/complexes omecro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-427.960951458; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_6311dp Hemiaminal	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-559.584580724; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_6311dp Water	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-76.4666576560; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_6311dp Imine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-483.116128145; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_6311dp TS2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-311++G(D,P)	-559.529599126; Eh

Results 1541-1550 of 12842 (Search time: 0.004 seconds).